N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C32H34F5N3O4S — CID 135175225

IUPACN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H34F5N3O4S/c33-31(34,21-7-9-22(10-8-21)32(35,36)37)29(30(41)40-24-11-12-25(40)18-23(38)17-24)39-45(42,43)28-14-6-19-15-27(13-5-20(19)16-28)44-26-3-1-2-4-26/h5-10,13-16,23-26,29,39H,1-4,11-12,17-18,38H2/t23?,24?,25?,29-/m1/s1
InChIKeyPNAFTZADSQBLBO-HKUVMHAGSA-N
MW651.70 g/mol
LogP6.10
Rot. Bonds8

About N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 135175225) has the molecular formula C32H34F5N3O4S and a molecular weight of 651.70 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID135175225
Molecular FormulaC32H34F5N3O4S
Molecular Weight651.70 g/mol
Exact Mass651.22
IUPAC NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H34F5N3O4S/c33-31(34,21-7-9-22(10-8-21)32(35,36)37)29(30(41)40-24-11-12-25(40)18-23(38)17-24)39-45(42,43)28-14-6-19-15-27(13-5-20(19)16-28)44-26-3-1-2-4-26/h5-10,13-16,23-26,29,39H,1-4,11-12,17-18,38H2/t23?,24?,25?,29-/m1/s1
InChIKeyPNAFTZADSQBLBO-HKUVMHAGSA-N
XLogP6.10
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide with MolForge

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Related Compounds

(S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(6-methoxy-naphthalene-2-sulfonylamino)-N-methyl-propionamide
CID 10028749
(R)-3-(naphthalene-3-sulfonamido)-3-phenyl-N-((R)-7-(pyrrolidin-1-ylmethyl)chroman-4-yl)propanamide
CID 16221161
3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(6-methoxy-naphthalene-2-sulfonylamino)-N-methyl-propionamide
CID 44344152
3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
CID 21070198
N-[1-[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 68661019
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 68933542
(2R)-3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[(3R)-3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
CID 69332770
4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate
CID 87168275
N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155057
N-[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155058
[[(2R)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 135155059
N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155060

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 135175225) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is PNAFTZADSQBLBO-HKUVMHAGSA-N. The full InChI is InChI=1S/C32H34F5N3O4S/c33-31(34,21-7-9-22(10-8-21)32(35,36)37)29(30(41)40-24-11-12-25(40)18-23(38)17-24)39-45(42,43)28-14-6-19-15-27(13-5-20(19)16-28)44-26-3-1-2-4-26/h5-10,13-16,23-26,29,39H,1-4,11-12,17-18,38H2/t23?,24?,25?,29-/m1/s1.
What are the key properties of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 651.70 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135175225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).